tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

C32H39N5O5 — CID 175915819

About tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 175915819) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• PubChem CID: 175915819
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3CC5(COC5)C3)CC4)cc12
• InChI: InChI=1S/C32H39N5O5/c1-20-12-33-28-24(20)11-23(13-34-28)22-9-21-5-6-35(29(38)36-16-32(17-36)18-41-19-32)14-26(21)25(10-22)27-15-40-8-7-37(27)30(39)42-31(2,3)4/h9-13,27H,5-8,14-19H2,1-4H3,(H,33,34)/t27-/m0/s1
• InChIKey: HFOKUGUOYMPTCO-MHZLTWQESA-N
• XLogP: 4.66
• TPSA: 100.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 175915819) is tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3CC5(COC5)C3)CC4)cc12.

What is the InChIKey of tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The InChIKey is HFOKUGUOYMPTCO-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39N5O5/c1-20-12-33-28-24(20)11-23(13-34-28)22-9-21-5-6-35(29(38)36-16-32(17-36)18-41-19-32)14-26(21)25(10-22)27-15-40-8-7-37(27)30(39)42-31(2,3)4/h9-13,27H,5-8,14-19H2,1-4H3,(H,33,34)/t27-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 175915819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).